5-amino-3-[5-(1H-pyrazol-3-yl)furan-2-yl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 646692
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(c2c(nc(c1C#N)N)C1CCN2CC1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)c1n[nH]cc1)N1CCC2CC1
• InChI: InChI=1S/C18H16N6O/c19-9-11-15(14-2-1-13(25-14)12-3-6-21-23-12)17-16(22-18(11)20)10-4-7-24(17)8-5-10/h1-3,6,10H,4-5,7-8H2,(H2,20,22)(H,21,23)
• InChIKey: YGDASTYPKUSVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-[5-(1H-pyrazol-3-yl)furan-2-yl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-[5-(1H-pyrazol-3-yl)furan-2-yl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 6-amino-8-[5-(1H-pyrazol-3-yl)-2-furyl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.282243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8771394
• LogD (pH = 7.4): 1.8777955
• Log P: 1.8778044
• 摩尔折射率: 95.2511 cm^3
• 极化性: 36.81118 Å^3
• 极化表面积: 107.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.57
• 极化表面积: 107.76 Å^2
• 可自由旋转的化学键: 2